MMsINC Database Search


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MMsINC code: MMs02318689

Type: Neutral
Formula: C₁₂H₁₉NO₃

SMILES:

O(CC)c1ccccc1N(CCO)CCO

InChI:

InChI=1/C12H19NO3/c1-2-16-12-6-4-3-5-11(12)13(7-9-14)8-10-15/h3-6,14-15H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.066 kcal/mol

Physical Properties
Molecular Weight: 225.288 g/mol	logS: -1.2848	SlogP: 0.8763	Reactive groups: 0

Topological Properties
Globularity: 0.336972	Sterimol/B1: 1.969	Sterimol/B2: 3.25318	Sterimol/B3: 5.11434
Sterimol/B4: 8.36881	Sterimol/L: 10.7718

Surface and Volume Properties
Accessible surface: 456.148	Positive charged surface: 350.872	Negative charged surface: 105.276	Volume: 229.375
Hydrophobic surface: 341.968	Hydrophilic surface: 114.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.